4-(naphthalen-2-yloxy)-1-(piperidin-3-yl)piperidine-4-carboxylic acid

• ChemBase ID: 496862
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(CC1)C1CNCCC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C1CCCNC1)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H26N2O3/c24-20(25)21(9-12-23(13-10-21)18-6-3-11-22-15-18)26-19-8-7-16-4-1-2-5-17(16)14-19/h1-2,4-5,7-8,14,18,22H,3,6,9-13,15H2,(H,24,25)
• InChIKey: JCNTUGDFUJCWNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-2-yloxy)-1-(piperidin-3-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(naphthalen-2-yloxy)-1-(piperidin-3-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(2-naphthyloxy)-1,3'-bipiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5268204
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.94562405
• LogD (pH = 7.4): 0.09610152
• Log P: 0.13618147
• Molar Refractivity: 100.4825 cm^3
• Polarizability: 40.88114 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.29
• LOG S: -6.66
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4